tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate

C33H39NO7 — CID 10929773

IUPACtert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C=O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H39NO7/c1-33(2,3)41-32(36)34-27(19-35)29-31(39-22-26-17-11-6-12-18-26)30(38-21-25-15-9-5-10-16-25)28(40-29)23-37-20-24-13-7-4-8-14-24/h4-19,27-31H,20-23H2,1-3H3,(H,34,36)/t27-,28+,29+,30+,31+/m0/s1
InChIKeyDRUUXVAWJQRNBQ-SIMGMAISSA-N
MW561.68 g/mol
LogP5.23
Rot. Bonds13

About tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate (PubChem CID 10929773) has the molecular formula C33H39NO7 and a molecular weight of 561.68 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate
PubChem CID10929773
Molecular FormulaC33H39NO7
Molecular Weight561.68 g/mol
Exact Mass561.27
IUPAC Nametert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C=O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H39NO7/c1-33(2,3)41-32(36)34-27(19-35)29-31(39-22-26-17-11-6-12-18-26)30(38-21-25-15-9-5-10-16-25)28(40-29)23-37-20-24-13-7-4-8-14-24/h4-19,27-31H,20-23H2,1-3H3,(H,34,36)/t27-,28+,29+,30+,31+/m0/s1
InChIKeyDRUUXVAWJQRNBQ-SIMGMAISSA-N
XLogP5.23
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
tert-butyl N-[(1R)-3-methyl-1-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]butyl]carbamate
CID 138969655
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
CID 11104600
tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate
CID 146031167
tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate
CID 135049682
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 134839157
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate
CID 101010087
tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate
CID 66930649
tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate
CID 102245676
tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate
CID 102245675
methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 101204137
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate (CID 10929773) is tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C=O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate?
The InChIKey is DRUUXVAWJQRNBQ-SIMGMAISSA-N. The full InChI is InChI=1S/C33H39NO7/c1-33(2,3)41-32(36)34-27(19-35)29-31(39-22-26-17-11-6-12-18-26)30(38-21-25-15-9-5-10-16-25)28(40-29)23-37-20-24-13-7-4-8-14-24/h4-19,27-31H,20-23H2,1-3H3,(H,34,36)/t27-,28+,29+,30+,31+/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 561.68 g/mol, XLogP of 5.23, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 10929773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).